(5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione

C22H15ClN2O6 — CID 1294799

IUPAC(5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione
SMILESO=C1C(=O)N(Cc2ccco2)[C@@H](c2cccc([N+](=O)[O-])c2)C1=C(O)c1ccc(Cl)cc1
InChIInChI=1S/C22H15ClN2O6/c23-15-8-6-13(7-9-15)20(26)18-19(14-3-1-4-16(11-14)25(29)30)24(22(28)21(18)27)12-17-5-2-10-31-17/h1-11,19,26H,12H2/t19-/m0/s1
InChIKeyHIRPYIFEBJWQMK-IBGZPJMESA-N
MW438.82 g/mol
LogP4.46
Rot. Bonds5

About (5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione

(5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione (PubChem CID 1294799) has the molecular formula C22H15ClN2O6 and a molecular weight of 438.82 g/mol. Its IUPAC name is (5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name(5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione
PubChem CID1294799
Molecular FormulaC22H15ClN2O6
Molecular Weight438.82 g/mol
Exact Mass438.06
IUPAC Name(5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione
SMILESO=C1C(=O)N(Cc2ccco2)[C@@H](c2cccc([N+](=O)[O-])c2)C1=C(O)c1ccc(Cl)cc1
InChIInChI=1S/C22H15ClN2O6/c23-15-8-6-13(7-9-15)20(26)18-19(14-3-1-4-16(11-14)25(29)30)24(22(28)21(18)27)12-17-5-2-10-31-17/h1-11,19,26H,12H2/t19-/m0/s1
InChIKeyHIRPYIFEBJWQMK-IBGZPJMESA-N
XLogP4.46
TPSA113.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.82
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione
CID 1294804
1-(furan-2-ylmethyl)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-(3-nitrophenyl)pyrrolidine-2,3-dione
CID 3831617
(5S)-1-(furan-2-ylmethyl)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-(3-nitrophenyl)pyrrolidine-2,3-dione
CID 41066888
(5S)-1-(furan-2-ylmethyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(3-nitrophenyl)pyrrolidine-2,3-dione
CID 1298032
(5R)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-(3-hydroxyphenyl)pyrrolidine-2,3-dione
CID 1299182
4-[(3-fluoro-4-methoxyphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione
CID 74635171
5-(4-chlorophenyl)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione
CID 3705450
(4Z)-5-(3-chloro-4-hydroxyphenyl)-1-(furan-2-ylmethyl)-4-[hydroxy-(4-nitrophenyl)methylidene]pyrrolidine-2,3-dione
CID 108596898
(4Z)-1-(furan-2-ylmethyl)-4-[hydroxy-(4-nitrophenyl)methylidene]-5-(3-methoxyphenyl)pyrrolidine-2,3-dione
CID 108613413
1-(furan-2-ylmethyl)-4-[hydroxy-[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-5-(3-nitrophenyl)pyrrolidine-2,3-dione
CID 4698732
(4Z)-5-(3-chlorophenyl)-1-(furan-2-ylmethyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 23964861
1-(furan-2-ylmethyl)-4-[hydroxy-(3-nitrophenyl)methylidene]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 3824130

Frequently Asked Questions

What is the IUPAC name of (5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione?
The IUPAC name of (5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione (CID 1294799) is (5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione.
What is the SMILES notation for (5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione?
The canonical SMILES for (5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione is O=C1C(=O)N(Cc2ccco2)[C@@H](c2cccc([N+](=O)[O-])c2)C1=C(O)c1ccc(Cl)cc1.
What is the InChIKey of (5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione?
The InChIKey is HIRPYIFEBJWQMK-IBGZPJMESA-N. The full InChI is InChI=1S/C22H15ClN2O6/c23-15-8-6-13(7-9-15)20(26)18-19(14-3-1-4-16(11-14)25(29)30)24(22(28)21(18)27)12-17-5-2-10-31-17/h1-11,19,26H,12H2/t19-/m0/s1.
What are the key properties of (5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione?
(5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione has a molecular weight of 438.82 g/mol, XLogP of 4.46, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 1294799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).